OSB
Mrv0541 02231216042D
16 16 0 0 0 0 999 V2000
-1.7771 1.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3481 1.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0626 1.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3481 -0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0626 -1.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7771 -0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7771 -0.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0626 0.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3481 -0.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3663 0.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0808 -0.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3663 1.1991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7953 0.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5098 -0.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2242 0.3741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5098 -0.8634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
2 3 2 0 0 0 0
3 8 1 0 0 0 0
4 5 2 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0304087
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)CCC(=O)C1=C(C=CC=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)
> <INCHI_KEY>
YIVWQNVQRXFZJB-UHFFFAOYSA-N
> <FORMULA>
C11H10O5
> <MOLECULAR_WEIGHT>
222.1941
> <EXACT_MASS>
222.05282343
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
21.23485677124057
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(3-carboxypropanoyl)benzoic acid
> <ALOGPS_LOGP>
0.87
> <JCHEM_LOGP>
1.0133389896666665
> <ALOGPS_LOGS>
-2.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.595760241001752
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.418431058331099
> <JCHEM_PKA_STRONGEST_BASIC>
-7.57018002288234
> <JCHEM_POLAR_SURFACE_AREA>
91.67
> <JCHEM_REFRACTIVITY>
54.61030000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.57e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
O-succinylbenzoate
> <JCHEM_VEBER_RULE>
0
$$$$